1,131 datasets found

Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with...

Passivation oxide formation is the key for corrosion control of metal alloys. The kinetics of competing oxide formation and dissolution determines alloy corrosion behaviors in...

The AV₃Sb₅ kagome superconductors series are of intense interest due to their diverse and intricate properties. The breaking of time-reversal symmetry (TRS) in the normal state...

Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular...

Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art...

Identifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming...

The effect of dimensionality reduction on the crystallization kinetics of phase change materials is of relevance for the operation of ultrascaled memory devices. Therefore, the...

The effect of dimensionality reduction on the crystallization kinetics of phase change materials is of relevance for the operation of ultrascaled memory devices. Therefore, the...

The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) and inverse (XA) Heusler alloys. The examined crystal structures...

This study presents the initial implementation of the Fast INtention-Agnostic LEarning Server (FINALES) in a demonstration of a distributed Materials Acceleration Platform (MAP)...

We show that hematite, 𝛼-Fe₂O₃, below its Morin transition, has a ferroic ordering of rank-5 magnetic triakontadipoles on the Fe ions. In the absence of spin-orbit coupling,...

This study investigates an electrolyte system composed of lithium hexafluorophosphate (LiPF6), ethylene carbonate (EC) and ethyl methyl carbonate (EMC). For the assembly of full...

The uploaded data set contains setups of all 6660 possible combinations of up to three atomic layers of 3d transition metals on six different FCC noble-metal substrates. The...

The uploaded archive provides a ML-ready data set extracted from the juHemd database (see references) augmented with supplemental data for atomic descriptors. Descriptors...

Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of...

We analyze the effects on the structural and electronic properties of vanadium dioxide (VO₂) of adding an empirical inter-atomic potential within the density-functional theory+V...

Proximity-induced superconductivity in hybrid devices of topological insulators and superconductors offers a promising platform for the pursuit of elusive topological...

We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO₂) using an unconventional set of bond-centered...

Symmetry is one of the most central concepts in physics, and it is no surprise that it has also been widely adopted as an inductive bias for machine-learning models applied to...

The conversion efficiency from charge current to spin current via spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations...